CID 210787

21609-82-5

Structural Information

Molecular Formula
C21H26N2S
SMILES
C1CC(C2=CC=CC=C2SC1)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2
InChIKey
DWOMXKJFILUXON-UHFFFAOYSA-N
Compound name
1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 182.9
[M+Na]+ 361.17089 185.2
[M-H]- 337.17439 189.3
[M+NH4]+ 356.21549 193.6
[M+K]+ 377.14483 182.7
[M+H-H2O]+ 321.17893 173.2
[M+HCOO]- 383.17987 191.3
[M+CH3COO]- 397.19552 190.0
[M+Na-2H]- 359.15634 182.8
[M]+ 338.18112 174.5
[M]- 338.18222 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.